
 Octreotide

137141  0  0  0  0  0  0  0  0999 V2000
    0.5357   -8.6233    0.3361 C   0  0  0  0  0
    0.7678   -7.5517   -0.7272 C   0  0  0  0  0
   -0.4761   -6.6498   -0.9264 C   0  0  0  0  0
   -0.2487   -5.5802   -2.0408 C   0  0  0  0  0
   -1.0671   -5.3255   -2.9275 O   0  0  0  0  0
    0.9288   -4.8824   -1.9175 N   0  0  0  0  0
    1.1685   -3.5692   -2.5070 C   0  0  0  0  0
    0.2769   -2.4489   -1.9379 C   0  0  0  0  0
    0.5197   -2.2364   -0.1239 S   0  0  0  0  0
   -1.0633   -3.2714    0.7012 S   0  0  0  0  0
   -2.2928   -1.9537    1.0317 C   0  0  0  0  0
   -3.7520   -2.4259    0.9407 C   0  0  0  0  0
   -4.2524   -3.2632    2.1478 C   0  0  0  0  0
   -4.9963   -2.8150    3.0198 O   0  0  0  0  0
   -3.8962   -4.6004    2.1072 N   0  0  0  0  0
   -4.8073   -5.6140    2.6819 C   0  0  0  0  0
   -5.8687   -5.8404    1.5545 C   0  0  0  0  0
   -5.9289   -5.1481    0.5324 O   0  0  0  0  0
   -6.7214   -6.9055    1.7121 N   0  0  0  0  0
   -7.2843   -7.5907    0.5301 C   0  0  0  0  0
   -6.0713   -8.2661   -0.1716 C   0  0  0  0  0
   -5.6593   -9.3900    0.1100 O   0  0  0  0  0
   -5.3590   -7.4251   -1.0039 N   0  0  0  0  0
   -4.0847   -7.8175   -1.6149 C   0  0  0  0  0
   -2.9384   -6.9839   -0.9792 C   0  0  0  0  0
   -3.1358   -6.0129   -0.2387 O   0  0  0  0  0
   -1.6653   -7.4295   -1.2711 N   0  0  0  0  0
   -4.2063   -7.6391   -3.1344 C   0  0  0  0  0
   -3.1318   -8.2840   -4.0194 C   0  0  0  0  0
   -2.7625   -9.7514   -3.7530 C   0  0  0  0  0
   -3.8555  -10.7769   -4.0602 C   0  0  0  0  0
   -4.9653  -10.6957   -3.1304 N   0  0  0  0  0
   -8.3509   -8.6003    0.9847 C   0  0  0  0  0
   -8.9385   -9.4526   -0.0985 C   0  0  0  0  0
   -9.9682   -9.1148   -0.9550 C   0  0  0  0  0
  -10.2075  -10.1808   -1.7829 N   0  0  0  0  0
   -9.3543  -11.2178   -1.4874 C   0  0  0  0  0
   -9.2251  -12.4822   -2.0776 C   0  0  0  0  0
   -8.2562  -13.3476   -1.5589 C   0  0  0  0  0
   -7.4620  -12.9692   -0.4814 C   0  0  0  0  0
   -7.6140  -11.7073    0.1012 C   0  0  0  0  0
   -8.5635  -10.8014   -0.4178 C   0  0  0  0  0
   -3.9768   -6.8797    3.0126 C   0  0  0  0  0
   -4.6021   -7.9214    3.9212 C   0  0  0  0  0
   -5.1447   -9.1004    3.3879 C   0  0  0  0  0
   -5.7519  -10.0589    4.1993 C   0  0  0  0  0
   -5.7589   -9.8874    5.5773 C   0  0  0  0  0
   -5.1686   -8.7533    6.1336 C   0  0  0  0  0
   -4.6074   -7.7676    5.3117 C   0  0  0  0  0
   -4.7267   -1.3420    0.7145 N   0  0  0  0  0
   -4.6496   -0.1007    1.3234 C   0  0  0  0  0
   -3.6929    0.2520    2.0070 O   0  0  0  0  0
   -5.8831    0.8020    1.0639 C   0  0  0  0  0
   -5.6430    2.1934    1.6850 C   0  0  0  0  0
   -6.7808    3.1752    1.5087 C   0  0  0  0  0
   -7.8627    3.1914    2.3977 C   0  0  0  0  0
   -8.8936    4.1201    2.2369 C   0  0  0  0  0
   -8.8562    5.0340    1.1844 C   0  0  0  0  0
   -7.7899    5.0187    0.2882 C   0  0  0  0  0
   -6.7577    4.0943    0.4493 C   0  0  0  0  0
   -6.1349    0.8819   -0.3955 N   0  0  0  0  0
    1.1952   -3.6346   -4.0502 C   0  0  0  0  0
    2.1833   -4.0414   -4.6678 O   0  0  0  0  0
    0.0241   -3.3050   -4.6896 N   0  0  0  0  0
   -0.1340   -3.4116   -6.1458 C   0  0  0  0  0
   -0.4403   -4.8729   -6.5288 C   0  0  0  0  0
   -1.6735   -5.3036   -5.9408 O   0  0  0  0  0
   -1.2299   -2.4091   -6.5884 C   0  0  0  0  0
   -1.4275   -2.3383   -8.0961 C   0  0  0  0  0
   -2.4855   -2.7142   -5.9704 O   0  0  0  0  0
    1.8878   -6.7640   -0.2915 O   0  0  0  0  0
    0.3081   -8.1641    1.3050 H   0  0  0  0  0
    1.4431   -9.2205    0.4812 H   0  0  0  0  0
   -0.2786   -9.3010    0.0665 H   0  0  0  0  0
    1.0451   -8.0247   -1.6766 H   0  0  0  0  0
   -0.6706   -6.1015    0.0008 H   0  0  0  0  0
    1.5196   -5.1391   -1.1243 H   0  0  0  0  0
    2.2054   -3.3241   -2.2364 H   0  0  0  0  0
    0.5480   -1.4988   -2.4121 H   0  0  0  0  0
   -0.7853   -2.6147   -2.1420 H   0  0  0  0  0
   -2.1333   -1.1562    0.2973 H   0  0  0  0  0
   -2.0673   -1.5622    2.0281 H   0  0  0  0  0
   -3.8695   -3.0516    0.0458 H   0  0  0  0  0
   -3.4621   -4.9078    1.2313 H   0  0  0  0  0
   -5.3134   -5.2091    3.5646 H   0  0  0  0  0
   -6.6846   -7.4271    2.5780 H   0  0  0  0  0
   -7.7191   -6.8464   -0.1480 H   0  0  0  0  0
   -5.5357   -6.4230   -0.9098 H   0  0  0  0  0
   -3.8872   -8.8613   -1.3578 H   0  0  0  0  0
   -1.5615   -8.0858   -2.0292 H   0  0  0  0  0
   -4.2342   -6.5655   -3.3651 H   0  0  0  0  0
   -5.1814   -8.0259   -3.4585 H   0  0  0  0  0
   -3.4568   -8.1908   -5.0638 H   0  0  0  0  0
   -2.2182   -7.6821   -3.9567 H   0  0  0  0  0
   -1.9032   -9.9869   -4.3952 H   0  0  0  0  0
   -2.4048   -9.8887   -2.7270 H   0  0  0  0  0
   -3.4232  -11.7827   -4.0125 H   0  0  0  0  0
   -4.2243  -10.6293   -5.0806 H   0  0  0  0  0
   -5.6703  -11.4009   -3.3462 H   0  0  0  0  0
   -4.6728  -10.8962   -2.1724 H   0  0  0  0  0
   -9.1666   -8.0496    1.4743 H   0  0  0  0  0
   -7.9396   -9.2531    1.7653 H   0  0  0  0  0
  -10.5568   -8.2113   -1.0448 H   0  0  0  0  0
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   -9.8479  -12.7849   -2.9125 H   0  0  0  0  0
   -8.1236  -14.3319   -2.0016 H   0  0  0  0  0
   -6.7129  -13.6516   -0.0885 H   0  0  0  0  0
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   -3.0360   -6.5704    3.4896 H   0  0  0  0  0
   -3.6703   -7.3703    2.0797 H   0  0  0  0  0
   -5.1011   -9.2888    2.3211 H   0  0  0  0  0
   -6.1997  -10.9437    3.7525 H   0  0  0  0  0
   -6.2049  -10.6454    6.2164 H   0  0  0  0  0
   -5.1384   -8.6409    7.2148 H   0  0  0  0  0
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   -6.7474    0.3270    1.5446 H   0  0  0  0  0
   -5.4483    2.0854    2.7611 H   0  0  0  0  0
   -4.7243    2.6355    1.2747 H   0  0  0  0  0
   -7.9013    2.4934    3.2309 H   0  0  0  0  0
   -9.7230    4.1372    2.9391 H   0  0  0  0  0
   -9.6548    5.7614    1.0655 H   0  0  0  0  0
   -7.7563    5.7307   -0.5322 H   0  0  0  0  0
   -5.9272    4.0943   -0.2545 H   0  0  0  0  0
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   -6.3155   -0.0458   -0.7696 H   0  0  0  0  0
   -0.8408   -3.3819   -4.1588 H   0  0  0  0  0
    0.8179   -3.1261   -6.6105 H   0  0  0  0  0
    0.3485   -5.5528   -6.1906 H   0  0  0  0  0
   -0.5264   -4.9830   -7.6139 H   0  0  0  0  0
   -1.5003   -5.3833   -4.9778 H   0  0  0  0  0
   -0.9493   -1.4093   -6.2346 H   0  0  0  0  0
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   -1.8395   -3.2702   -8.4953 H   0  0  0  0  0
   -2.6527   -3.6689   -6.1237 H   0  0  0  0  0
    2.6386   -7.3712   -0.1501 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 73  1  0  0  0
  1 74  1  0  0  0
  2 71  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
Octreotide

>  <PubChem CID>
448601

>  <Formula>
C49H66N10O10S2

>  <Molecular Weight>
1019.247000

>  <IUPAC Name>
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)N)C(=O)NC(CO)C(C)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)N)C(=O)N[C@H](CO)[C@@H](C)O)O

>  <InChI Std. ID>
InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+/m1/s1

>  <InChI Key>
DEQANNDTNATYII-OULOTJBUSA-N

